(1R,5S,6S,7S,9R)-9-methyl-2-methylidene-5-propan-2-yl-8,12-dioxatricyclo[7.2.1.01,7]dodecan-6-ol

Details

• Internal ID: 663a3727-209a-4ecf-ad1b-fa8cd643d0e4
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: (1R,5S,6S,7S,9R)-9-methyl-2-methylidene-5-propan-2-yl-8,12-dioxatricyclo[7.2.1.01,7]dodecan-6-ol
• InChI: InChI=1S/C15H24O3/c1-9(2)11-6-5-10(3)15-8-7-14(4,18-15)17-13(15)12(11)16/h9,11-13,16H,3,5-8H2,1-2,4H3/t11-,12-,13-,14+,15+/m0/s1
• InChI Key: RIAYYAJPMRTZCV-BTFPBAQTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.63
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9762	97.62%
Caco-2	+	0.7668	76.68%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6650	66.50%
OATP2B1 inhibitior	-	0.8534	85.34%
OATP1B1 inhibitior	+	0.9164	91.64%
OATP1B3 inhibitior	+	0.7937	79.37%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.8508	85.08%
P-glycoprotein inhibitior	-	0.8799	87.99%
P-glycoprotein substrate	-	0.8463	84.63%
CYP3A4 substrate	+	0.5735	57.35%
CYP2C9 substrate	-	0.8123	81.23%
CYP2D6 substrate	-	0.7448	74.48%
CYP3A4 inhibition	-	0.8572	85.72%
CYP2C9 inhibition	-	0.7848	78.48%
CYP2C19 inhibition	-	0.7330	73.30%
CYP2D6 inhibition	-	0.9381	93.81%
CYP1A2 inhibition	-	0.5101	51.01%
CYP2C8 inhibition	-	0.8725	87.25%
CYP inhibitory promiscuity	-	0.9116	91.16%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5861	58.61%
Eye corrosion	-	0.9854	98.54%
Eye irritation	-	0.7951	79.51%
Skin irritation	-	0.5365	53.65%
Skin corrosion	-	0.9021	90.21%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6568	65.68%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.7225	72.25%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.4615	46.15%
Acute Oral Toxicity (c)	III	0.4912	49.12%
Estrogen receptor binding	-	0.5827	58.27%
Androgen receptor binding	-	0.4919	49.19%
Thyroid receptor binding	+	0.5874	58.74%
Glucocorticoid receptor binding	+	0.5836	58.36%
Aromatase binding	-	0.6609	66.09%
PPAR gamma	-	0.5824	58.24%
Honey bee toxicity	-	0.7828	78.28%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9786	97.86%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.69%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.19%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.23%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.43%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	87.90%	90.17%
CHEMBL1871	P10275	Androgen Receptor	85.98%	96.43%
CHEMBL2581	P07339	Cathepsin D	85.56%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.65%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.12%	97.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.53%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.72%	85.14%
CHEMBL259	P32245	Melanocortin receptor 4	80.69%	95.38%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.42%	93.56%

Plants that contains it

• Pluchea dioscoridis

Cross-Links

• PubChem: 101713148
• LOTUS: LTS0216752
• wikiData: Q105236745